ethyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)butanoate

C16H32N2O3 — CID 62973496

IUPACethyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)butanoate
SMILESCCCNC(C)(CCN1CCCOC(C)C1)C(=O)OCC
InChIInChI=1S/C16H32N2O3/c1-5-9-17-16(4,15(19)20-6-2)8-11-18-10-7-12-21-14(3)13-18/h14,17H,5-13H2,1-4H3
InChIKeyPROBCPHNDMMHOA-UHFFFAOYSA-N
MW300.44 g/mol
LogP1.81
Rot. Bonds8

About ethyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)butanoate

ethyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)butanoate (PubChem CID 62973496) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is ethyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)butanoate
PubChem CID62973496
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Nameethyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)butanoate
SMILESCCCNC(C)(CCN1CCCOC(C)C1)C(=O)OCC
InChIInChI=1S/C16H32N2O3/c1-5-9-17-16(4,15(19)20-6-2)8-11-18-10-7-12-21-14(3)13-18/h14,17H,5-13H2,1-4H3
InChIKeyPROBCPHNDMMHOA-UHFFFAOYSA-N
XLogP1.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(ethylamino)-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate
CID 62973499
2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanamide
CID 62974573
ethyl 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoate
CID 66371370
methyl 2-amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate
CID 55152396
methyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butanoate
CID 62973498
ethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate
CID 55145486
ethyl 4-(2,3-dimethylpiperidin-1-yl)-2-methyl-2-(propylamino)butanoate
CID 62122726
ethyl 2-methyl-2-(propylamino)pentanoate
CID 60796647
4-(2-methyl-1,4-oxazepan-4-yl)butanehydrazide
CID 63583172
ethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate
CID 62974767
2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile
CID 106803549
ethyl 4-(3,4-dimethylpiperazin-1-yl)-2-methyl-2-(methylamino)butanoate
CID 63635245

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)butanoate?
The IUPAC name of ethyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)butanoate (CID 62973496) is ethyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)butanoate.
What is the SMILES notation for ethyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)butanoate?
The canonical SMILES for ethyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)butanoate is CCCNC(C)(CCN1CCCOC(C)C1)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)butanoate?
The InChIKey is PROBCPHNDMMHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-5-9-17-16(4,15(19)20-6-2)8-11-18-10-7-12-21-14(3)13-18/h14,17H,5-13H2,1-4H3.
What are the key properties of ethyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)butanoate?
ethyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)butanoate has a molecular weight of 300.44 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)butanoate is sourced from PubChem (CID 62973496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).